N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline

C33H37NS — CID 21493667

IUPACN,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
SMILESCc1ccc(C)c(CSc2ccc(N(Cc3cc(C)ccc3C)Cc3cc(C)ccc3C)cc2)c1
InChIInChI=1S/C33H37NS/c1-23-7-10-26(4)29(17-23)20-34(21-30-18-24(2)8-11-27(30)5)32-13-15-33(16-14-32)35-22-31-19-25(3)9-12-28(31)6/h7-19H,20-22H2,1-6H3
InChIKeyFRHUQMXQQLECES-UHFFFAOYSA-N
MW479.73 g/mol
LogP9.04
Rot. Bonds8

About N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline

N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline (PubChem CID 21493667) has the molecular formula C33H37NS and a molecular weight of 479.73 g/mol. Its IUPAC name is N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound NameN,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
PubChem CID21493667
Molecular FormulaC33H37NS
Molecular Weight479.73 g/mol
Exact Mass479.26
IUPAC NameN,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
SMILESCc1ccc(C)c(CSc2ccc(N(Cc3cc(C)ccc3C)Cc3cc(C)ccc3C)cc2)c1
InChIInChI=1S/C33H37NS/c1-23-7-10-26(4)29(17-23)20-34(21-30-18-24(2)8-11-27(30)5)32-13-15-33(16-14-32)35-22-31-19-25(3)9-12-28(31)6/h7-19H,20-22H2,1-6H3
InChIKeyFRHUQMXQQLECES-UHFFFAOYSA-N
XLogP9.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,5-dimethylphenyl)methylsulfanyl]aniline
CID 4156794
1-[4-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]-3-methylbutan-1-one
CID 94780171
2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid
CID 61482196
1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
1-[3-[(2,5-dimethylphenyl)methylsulfanyl]phenyl]ethanone
CID 64660488
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methylpyridine
CID 57219210
4-[(2,5-dimethylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554724
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 105375393
[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228030
N-[(2,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
CID 117043979
[(2,5-dimethylphenyl)methyl-methylamino]methanol
CID 115229092

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline?
The IUPAC name of N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline (CID 21493667) is N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline.
What is the SMILES notation for N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline?
The canonical SMILES for N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline is Cc1ccc(C)c(CSc2ccc(N(Cc3cc(C)ccc3C)Cc3cc(C)ccc3C)cc2)c1.
What is the InChIKey of N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline?
The InChIKey is FRHUQMXQQLECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NS/c1-23-7-10-26(4)29(17-23)20-34(21-30-18-24(2)8-11-27(30)5)32-13-15-33(16-14-32)35-22-31-19-25(3)9-12-28(31)6/h7-19H,20-22H2,1-6H3.
What are the key properties of N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline?
N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline has a molecular weight of 479.73 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2,5-dimethylphenyl)methyl]-4-[(2,5-dimethylphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 21493667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).